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CHEMDIV-ZINC03639785

 MMsINC code: MMs00912950
Type: Ionized
Formula: C12H10NO3-
SMILES:   Oc1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C12H11NO3/c1-6-3-7(2)11-8(4-6)9(12(15)16)5-10(14)13-11/h3-5H,1-2H3,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -2.78697  SlogP: 0.92074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292393  Sterimol/B1: 2.52585  Sterimol/B2: 2.67465  Sterimol/B3: 4.12964
  Sterimol/B4: 6.17699  Sterimol/L: 11.3394 
 
 Surface and Volume Properties
  Accessible surface: 406.216  Positive charged surface: 212.444  Negative charged surface: 188.326  Volume: 199.25
  Hydrophobic surface: 248.587  Hydrophilic surface: 157.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00912949
CHEMDIV-ZINC03639785